ChemSpider 2D Image | N-(2-Methyl-2-propanyl)-2-(1H-1,2,3-triazol-4-ylsulfanyl)acetamide | C8H14N4OS

N-(2-Methyl-2-propanyl)-2-(1H-1,2,3-triazol-4-ylsulfanyl)acetamide

  • Molecular FormulaC8H14N4OS
  • Average mass214.288 Da
  • Monoisotopic mass214.088837 Da
  • ChemSpider ID13086642

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Acetamide, N-(1,1-dimethylethyl)-2-(1H-1,2,3-triazol-5-ylthio)- [ACD/Index Name]
N-(2-Methyl-2-propanyl)-2-(1H-1,2,3-triazol-4-ylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(2-Methyl-2-propanyl)-2-(1H-1,2,3-triazol-4-ylsulfanyl)acetamide [ACD/IUPAC Name]
N-(2-Méthyl-2-propanyl)-2-(1H-1,2,3-triazol-4-ylsulfanyl)acétamide [French] [ACD/IUPAC Name]
919411-30-6 [RN]
AGN-PC-00Q7L1
AKOS003380128
AP-853/43387197
MCULE-9649232164
MolPort-002-846-376
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 451.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 227.0±23.2 °C
    Index of Refraction: 1.557
    Molar Refractivity: 55.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.38
    ACD/LogD (pH 5.5): 0.67
    ACD/BCF (pH 5.5): 1.91
    ACD/KOC (pH 5.5): 55.05
    ACD/LogD (pH 7.4): 0.40
    ACD/BCF (pH 7.4): 1.02
    ACD/KOC (pH 7.4): 29.46
    Polar Surface Area: 96 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 58.0±5.0 dyne/cm
    Molar Volume: 173.4±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-008  (Modified Grain method)
    Subcooled liquid VP: 2.73E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6537
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.73e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.274E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -11.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6717
   Biowin2 (Non-Linear Model)     :   0.7179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3278
   Biowin6 (MITI Non-Linear Model):   0.1458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3742
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000364 Pa (2.73E-006 mm Hg)
  Log Koa (Koawin est  ): 12.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00824 
       Octanol/air (Koa) model:  1.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.229 
       Mackay model           :  0.397 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1104 E-12 cm3/molecule-sec
      Half-Life =     0.883 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1347
      Log Koc:  3.129 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.506E+010  hours   (1.044E+009 days)
    Half-Life from Model Lake : 2.734E+011  hours   (1.139E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.25e-007       21.2         1000       
   Water     41.9            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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